QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II

Eduardo M. Sproviero, Katherine Shinopoulos, Jose A. Gascon, James P. McEvoy, Gary W. Brudvig, Victor S. Batista

Research output: Contribution to journalArticlepeer-review

Original languageEnglish
Pages (from-to)1149-1156
Number of pages8
JournalPhilosophical Transactions of the Royal Society of London B: Biological Sciences
Volume363
Issue number1494
Early online date29 Oct 2007
DOIs
Publication statusPublished - 27 Mar 2008

Keywords

  • oxomanganese complexes
  • photosystem II
  • oxygen evolution
  • photosynthesis
  • quantum mechanics/molecular mechanics
  • density functional theory
  • DENSITY-FUNCTIONAL THEORY
  • MN OXIDATION-STATES
  • MANGANESE CLUSTER
  • O-2-EVOLVING COMPLEX
  • DIMANGANESE COMPLEXES
  • TRANSITION SERIES
  • OXIDIZING COMPLEX
  • OXO EXCHANGE
  • S-2 STATE
  • MECHANISM

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